4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene

C40H21Cl3N2 — CID 135234567

IUPAC4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene
SMILESClc1ccc2c(c1)c1cc(-c3ccc4[nH]c5c6cc(Cl)ccc6c6cc(Cl)ccc6c5c4c3)ccc1c1[nH]c3ccccc3c21
InChIInChI=1S/C40H21Cl3N2/c41-22-8-12-26-31(17-22)25-11-7-24(43)19-33(25)40-38(26)34-16-21(6-14-36(34)45-40)20-5-10-28-30(15-20)32-18-23(42)9-13-27(32)37-29-3-1-2-4-35(29)44-39(28)37/h1-19,44-45H
InChIKeyJZONGMCBOBEWNA-UHFFFAOYSA-N
MW635.98 g/mol
LogP13.20
Rot. Bonds1

About 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene

4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene (PubChem CID 135234567) has the molecular formula C40H21Cl3N2 and a molecular weight of 635.98 g/mol. Its IUPAC name is 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene
PubChem CID135234567
Molecular FormulaC40H21Cl3N2
Molecular Weight635.98 g/mol
Exact Mass634.08
IUPAC Name4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene
SMILESClc1ccc2c(c1)c1cc(-c3ccc4[nH]c5c6cc(Cl)ccc6c6cc(Cl)ccc6c5c4c3)ccc1c1[nH]c3ccccc3c21
InChIInChI=1S/C40H21Cl3N2/c41-22-8-12-26-31(17-22)25-11-7-24(43)19-33(25)40-38(26)34-16-21(6-14-36(34)45-40)20-5-10-28-30(15-20)32-18-23(42)9-13-27(32)37-29-3-1-2-4-35(29)44-39(28)37/h1-19,44-45H
InChIKeyJZONGMCBOBEWNA-UHFFFAOYSA-N
XLogP13.20
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.98
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene with MolForge

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Related Compounds

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CID 71560083
3-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-N-phosphanylaniline
CID 144628202
14-(4-chlorophenyl)-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 135018011
5,14,23-trichloro-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 177401984
19-(9H-carbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162968
17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433565
17-bromo-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 88867954
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433283
2-triphenylen-2-yl-9H-carbazole
CID 118922949
1-(3-triphenylen-2-ylphenyl)-9H-carbazole
CID 129197617
10-(12-pyren-4-ylchrysen-6-yl)-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 146962110

Frequently Asked Questions

What is the IUPAC name of 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene?
The IUPAC name of 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene (CID 135234567) is 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene.
What is the SMILES notation for 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene?
The canonical SMILES for 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene is Clc1ccc2c(c1)c1cc(-c3ccc4[nH]c5c6cc(Cl)ccc6c6cc(Cl)ccc6c5c4c3)ccc1c1[nH]c3ccccc3c21.
What is the InChIKey of 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene?
The InChIKey is JZONGMCBOBEWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21Cl3N2/c41-22-8-12-26-31(17-22)25-11-7-24(43)19-33(25)40-38(26)34-16-21(6-14-36(34)45-40)20-5-10-28-30(15-20)32-18-23(42)9-13-27(32)37-29-3-1-2-4-35(29)44-39(28)37/h1-19,44-45H.
What are the key properties of 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene?
4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene has a molecular weight of 635.98 g/mol, XLogP of 13.20, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dichloro-17-(10-chloro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene is sourced from PubChem (CID 135234567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).