[3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane

C61H42INS — CID 163637468

IUPAC[3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane
SMILESCC1(C)c2cc(I(c3cccc(-n4c5ccccc5c5cc6c(cc54)SC4C=CC=CC64)c3)c3ccc4ccccc4c3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C61H42INS/c1-61(2)55-32-41(28-29-47(55)52-33-50-45-20-7-5-18-43(45)44-19-6-8-21-46(44)51(50)35-56(52)61)62(40-27-26-37-14-3-4-15-38(37)30-40)39-16-13-17-42(31-39)63-57-24-11-9-22-48(57)53-34-54-49-23-10-12-25-59(49)64-60(54)36-58(53)63/h3-36,49,59H,1-2H3
InChIKeyKOTIHPNEDBOWDT-UHFFFAOYSA-N
MW947.99 g/mol
LogP16.80
Rot. Bonds4

About [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane

[3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane (PubChem CID 163637468) has the molecular formula C61H42INS and a molecular weight of 947.99 g/mol. Its IUPAC name is [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane.

Molecular Properties

Compound Name[3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane
PubChem CID163637468
Molecular FormulaC61H42INS
Molecular Weight947.99 g/mol
Exact Mass947.21
IUPAC Name[3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane
SMILESCC1(C)c2cc(I(c3cccc(-n4c5ccccc5c5cc6c(cc54)SC4C=CC=CC64)c3)c3ccc4ccccc4c3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C61H42INS/c1-61(2)55-32-41(28-29-47(55)52-33-50-45-20-7-5-18-43(45)44-19-6-8-21-46(44)51(50)35-56(52)61)62(40-27-26-37-14-3-4-15-38(37)30-40)39-16-13-17-42(31-39)63-57-24-11-9-22-48(57)53-34-54-49-23-10-12-25-59(49)64-60(54)36-58(53)63/h3-36,49,59H,1-2H3
InChIKeyKOTIHPNEDBOWDT-UHFFFAOYSA-N
XLogP16.80
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.99
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane with MolForge

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Related Compounds

12,12-dimethyl-16-naphthalen-2-yl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122464085
9-(5a,9a-dihydrodibenzothiophen-2-yl)-3-carbazol-9-ylcarbazole
CID 153201304
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 145328046
24-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene
CID 140926916
3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 176786074
9,11,11-trimethyl-5-phenylindeno[1,2-b]carbazole
CID 71250183
7,7-dimethyl-5-(7,9,9-trimethylfluoren-2-yl)indeno[2,1-b]carbazole
CID 118214461
15-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492385
9-naphthalen-2-yl-3-[6,6,12,12-tetramethyl-2-(9-naphthalen-2-ylcarbazol-3-yl)indeno[1,2-b]fluoren-8-yl]carbazole
CID 59236649
N-(7-benzo[b]carbazol-5-yl-9,9-dimethylfluoren-2-yl)-N-phenyl-5a,9a-dihydrodibenzofuran-2-amine
CID 163890115
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23,25,27,29-pentadecaene
CID 122470346
30,30-dimethyl-5-(9-phenylcarbazol-2-yl)-5-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361045

Frequently Asked Questions

What is the IUPAC name of [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane?
The IUPAC name of [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane (CID 163637468) is [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane.
What is the SMILES notation for [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane?
The canonical SMILES for [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane is CC1(C)c2cc(I(c3cccc(-n4c5ccccc5c5cc6c(cc54)SC4C=CC=CC64)c3)c3ccc4ccccc4c3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane?
The InChIKey is KOTIHPNEDBOWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42INS/c1-61(2)55-32-41(28-29-47(55)52-33-50-45-20-7-5-18-43(45)44-19-6-8-21-46(44)51(50)35-56(52)61)62(40-27-26-37-14-3-4-15-38(37)30-40)39-16-13-17-42(31-39)63-57-24-11-9-22-48(57)53-34-54-49-23-10-12-25-59(49)64-60(54)36-58(53)63/h3-36,49,59H,1-2H3.
What are the key properties of [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane?
[3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane has a molecular weight of 947.99 g/mol, XLogP of 16.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4a,12b-dihydro-[1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-naphthalen-2-yl-λ3-iodane is sourced from PubChem (CID 163637468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).