23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C115H64N8OS — CID 130178250

IUPAC23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2ccc(-c3ccc4c(-c5cc(-c6ccc(-c7ccc8c(c7)oc7cc9c%10ccccc%10c%10ccc(-c%11cccc%12c%13ccccc%13c%13cc%14c(cc%13c%11%12)sc%11ccc(-c%12ccc%13ccc%15cccnc%15c%13n%12)cc%11%14)cc%10c9cc78)cc6)nc6c5ccc5cccnc56)cc5cccnc5c4n3)cc2-c2cc3c4ccccc4c4cccnc4c3nc21
InChIInChI=1S/C115H64N8OS/c1-115(2)97-42-35-68(51-90(97)96-57-95-77-22-8-5-19-74(77)81-25-13-49-119-110(81)113(95)123-114(96)115)99-44-41-83-85(53-70-16-12-48-118-108(70)112(83)121-99)88-58-100(122-111-82(88)40-32-64-15-11-47-117-107(64)111)62-28-26-61(27-29-62)66-33-39-79-91-55-87-84-50-67(34-38-78(84)72-17-3-6-20-75(72)89(87)59-102(91)124-101(79)54-66)71-23-9-24-80-73-18-4-7-21-76(73)86-56-93-92-52-69(37-45-103(92)125-104(93)60-94(86)105(71)80)98-43-36-65-31-30-63-14-10-46-116-106(63)109(65)120-98/h3-60H,1-2H3
InChIKeyLGMVZJBLJUWRPA-UHFFFAOYSA-N
MW1605.90 g/mol
LogP30.72
Rot. Bonds6

About 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 130178250) has the molecular formula C115H64N8OS and a molecular weight of 1605.90 g/mol. Its IUPAC name is 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID130178250
Molecular FormulaC115H64N8OS
Molecular Weight1605.90 g/mol
Exact Mass1604.49
IUPAC Name23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2ccc(-c3ccc4c(-c5cc(-c6ccc(-c7ccc8c(c7)oc7cc9c%10ccccc%10c%10ccc(-c%11cccc%12c%13ccccc%13c%13cc%14c(cc%13c%11%12)sc%11ccc(-c%12ccc%13ccc%15cccnc%15c%13n%12)cc%11%14)cc%10c9cc78)cc6)nc6c5ccc5cccnc56)cc5cccnc5c4n3)cc2-c2cc3c4ccccc4c4cccnc4c3nc21
InChIInChI=1S/C115H64N8OS/c1-115(2)97-42-35-68(51-90(97)96-57-95-77-22-8-5-19-74(77)81-25-13-49-119-110(81)113(95)123-114(96)115)99-44-41-83-85(53-70-16-12-48-118-108(70)112(83)121-99)88-58-100(122-111-82(88)40-32-64-15-11-47-117-107(64)111)62-28-26-61(27-29-62)66-33-39-79-91-55-87-84-50-67(34-38-78(84)72-17-3-6-20-75(72)89(87)59-102(91)124-101(79)54-66)71-23-9-24-80-73-18-4-7-21-76(73)86-56-93-92-52-69(37-45-103(92)125-104(93)60-94(86)105(71)80)98-43-36-65-31-30-63-14-10-46-116-106(63)109(65)120-98/h3-60H,1-2H3
InChIKeyLGMVZJBLJUWRPA-UHFFFAOYSA-N
XLogP30.72
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001605.90
LogP ≤ 530.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 130178250) is 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is CC1(C)c2ccc(-c3ccc4c(-c5cc(-c6ccc(-c7ccc8c(c7)oc7cc9c%10ccccc%10c%10ccc(-c%11cccc%12c%13ccccc%13c%13cc%14c(cc%13c%11%12)sc%11ccc(-c%12ccc%13ccc%15cccnc%15c%13n%12)cc%11%14)cc%10c9cc78)cc6)nc6c5ccc5cccnc56)cc5cccnc5c4n3)cc2-c2cc3c4ccccc4c4cccnc4c3nc21.
What is the InChIKey of 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is LGMVZJBLJUWRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H64N8OS/c1-115(2)97-42-35-68(51-90(97)96-57-95-77-22-8-5-19-74(77)81-25-13-49-119-110(81)113(95)123-114(96)115)99-44-41-83-85(53-70-16-12-48-118-108(70)112(83)121-99)88-58-100(122-111-82(88)40-32-64-15-11-47-117-107(64)111)62-28-26-61(27-29-62)66-33-39-79-91-55-87-84-50-67(34-38-78(84)72-17-3-6-20-75(72)89(87)59-102(91)124-101(79)54-66)71-23-9-24-80-73-18-4-7-21-76(73)86-56-93-92-52-69(37-45-103(92)125-104(93)60-94(86)105(71)80)98-43-36-65-31-30-63-14-10-46-116-106(63)109(65)120-98/h3-60H,1-2H3.
What are the key properties of 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 1605.90 g/mol, XLogP of 30.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-19-[5-[2-[4-[11-[19-(1,10-phenanthrolin-2-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaen-3-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17(22),18,20,24-dodecaen-20-yl]phenyl]-1,10-phenanthrolin-4-yl]-1,10-phenanthrolin-2-yl]-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 130178250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).