13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

C126H93N3O3 — CID 102099943

IUPAC13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESc1ccc(-c2ccc3c(c2)-c2nc4c(c(-c5ccc(OCc6cc(COc7ccc(-c8c9c(nc%10c8CCc8ccc(-c%11ccccc%11)cc8-%10)-c8cc(-c%10ccccc%10)ccc8CC9)cc7)cc(COc7ccc(-c8c9c(nc%10c8CCc8ccc(-c%11ccccc%11)cc8-%10)-c8cc(-c%10ccccc%10)ccc8CC9)cc7)c6)cc5)c2CC3)CCc2ccc(-c3ccccc3)cc2-4)cc1
InChIInChI=1S/C126H93N3O3/c1-7-19-82(20-8-1)97-37-31-88-49-61-106-118(107-62-50-89-32-38-98(83-21-9-2-10-22-83)71-113(89)122(107)127-121(106)112(88)70-97)94-43-55-103(56-44-94)130-76-79-67-80(77-131-104-57-45-95(46-58-104)119-108-63-51-90-33-39-99(84-23-11-3-12-24-84)72-114(90)123(108)128-124-109(119)64-52-91-34-40-100(73-115(91)124)85-25-13-4-14-26-85)69-81(68-79)78-132-105-59-47-96(48-60-105)120-110-65-53-92-35-41-101(86-27-15-5-16-28-86)74-116(92)125(110)129-126-111(120)66-54-93-36-42-102(75-117(93)126)87-29-17-6-18-30-87/h1-48,55-60,67-75H,49-54,61-66,76-78H2
InChIKeyWALDLPUPRVUSFC-UHFFFAOYSA-N
MW1697.15 g/mol
LogP30.21
Rot. Bonds18

About 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (PubChem CID 102099943) has the molecular formula C126H93N3O3 and a molecular weight of 1697.15 g/mol. Its IUPAC name is 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.

Molecular Properties

Compound Name13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
PubChem CID102099943
Molecular FormulaC126H93N3O3
Molecular Weight1697.15 g/mol
Exact Mass1695.72
IUPAC Name13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESc1ccc(-c2ccc3c(c2)-c2nc4c(c(-c5ccc(OCc6cc(COc7ccc(-c8c9c(nc%10c8CCc8ccc(-c%11ccccc%11)cc8-%10)-c8cc(-c%10ccccc%10)ccc8CC9)cc7)cc(COc7ccc(-c8c9c(nc%10c8CCc8ccc(-c%11ccccc%11)cc8-%10)-c8cc(-c%10ccccc%10)ccc8CC9)cc7)c6)cc5)c2CC3)CCc2ccc(-c3ccccc3)cc2-4)cc1
InChIInChI=1S/C126H93N3O3/c1-7-19-82(20-8-1)97-37-31-88-49-61-106-118(107-62-50-89-32-38-98(83-21-9-2-10-22-83)71-113(89)122(107)127-121(106)112(88)70-97)94-43-55-103(56-44-94)130-76-79-67-80(77-131-104-57-45-95(46-58-104)119-108-63-51-90-33-39-99(84-23-11-3-12-24-84)72-114(90)123(108)128-124-109(119)64-52-91-34-40-100(73-115(91)124)85-25-13-4-14-26-85)69-81(68-79)78-132-105-59-47-96(48-60-105)120-110-65-53-92-35-41-101(86-27-15-5-16-28-86)74-116(92)125(110)129-126-111(120)66-54-93-36-42-102(75-117(93)126)87-29-17-6-18-30-87/h1-48,55-60,67-75H,49-54,61-66,76-78H2
InChIKeyWALDLPUPRVUSFC-UHFFFAOYSA-N
XLogP30.21
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001697.15
LogP ≤ 530.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene with MolForge

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Related Compounds

5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid
CID 102572602
12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
CID 15265603
(3E)-5-phenyl-3-(6-phenyl-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 101427636
8-phenyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,12-dione
CID 15654558
1,3-diphenylbenzene;4-phenylmethoxyphenol
CID 70041760
4-[(4-phenylphenoxy)methyl]pyridin-2-amine
CID 62466234
4-[4-[[3,5-bis[[4-(10-phenylanthracen-9-yl)phenyl]methoxy]phenyl]methoxy]phenyl]-2-[3-[4-[[3,5-bis[[4-(10-phenylanthracen-9-yl)phenyl]methoxy]phenyl]methoxy]phenyl]phenyl]pyridine
CID 149095960
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
9-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 70028143
7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 72698189
2-[(4-phenylmethoxyphenyl)methyl]azulene
CID 141130846

Frequently Asked Questions

What is the IUPAC name of 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The IUPAC name of 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (CID 102099943) is 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.
What is the SMILES notation for 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The canonical SMILES for 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is c1ccc(-c2ccc3c(c2)-c2nc4c(c(-c5ccc(OCc6cc(COc7ccc(-c8c9c(nc%10c8CCc8ccc(-c%11ccccc%11)cc8-%10)-c8cc(-c%10ccccc%10)ccc8CC9)cc7)cc(COc7ccc(-c8c9c(nc%10c8CCc8ccc(-c%11ccccc%11)cc8-%10)-c8cc(-c%10ccccc%10)ccc8CC9)cc7)c6)cc5)c2CC3)CCc2ccc(-c3ccccc3)cc2-4)cc1.
What is the InChIKey of 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The InChIKey is WALDLPUPRVUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H93N3O3/c1-7-19-82(20-8-1)97-37-31-88-49-61-106-118(107-62-50-89-32-38-98(83-21-9-2-10-22-83)71-113(89)122(107)127-121(106)112(88)70-97)94-43-55-103(56-44-94)130-76-79-67-80(77-131-104-57-45-95(46-58-104)119-108-63-51-90-33-39-99(84-23-11-3-12-24-84)72-114(90)123(108)128-124-109(119)64-52-91-34-40-100(73-115(91)124)85-25-13-4-14-26-85)69-81(68-79)78-132-105-59-47-96(48-60-105)120-110-65-53-92-35-41-101(86-27-15-5-16-28-86)74-116(92)125(110)129-126-111(120)66-54-93-36-42-102(75-117(93)126)87-29-17-6-18-30-87/h1-48,55-60,67-75H,49-54,61-66,76-78H2.
What are the key properties of 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene has a molecular weight of 1697.15 g/mol, XLogP of 30.21, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is sourced from PubChem (CID 102099943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).