13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C77H42Br3N9 — CID 155220308

IUPAC13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESCc1nc2c3ccc(-c4ccc(-c5cnc6c7ccc(-c8ccccc8Br)cc7c7nc8ccccc8n7c6c5)cc4Br)cc3n3c4ccccc4nc3c2cc1-c1ccc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c(Br)c1
InChIInChI=1S/C77H42Br3N9/c1-41-55(44-23-28-51(61(80)35-44)46-26-31-54-70(37-46)87-66-19-9-6-16-63(66)85-76(87)57-33-47-12-2-5-15-62(47)83-73(54)57)39-58-72(82-41)53-30-25-45(36-69(53)88-67-20-10-7-17-64(67)86-77(58)88)50-27-22-42(34-60(50)79)48-38-71-74(81-40-48)52-29-24-43(49-13-3-4-14-59(49)78)32-56(52)75-84-65-18-8-11-21-68(65)89(71)75/h2-40H,1H3
InChIKeyRVXJASAYCREXFF-UHFFFAOYSA-N
MW1332.96 g/mol
LogP21.28
Rot. Bonds5

About 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 155220308) has the molecular formula C77H42Br3N9 and a molecular weight of 1332.96 g/mol. Its IUPAC name is 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
PubChem CID155220308
Molecular FormulaC77H42Br3N9
Molecular Weight1332.96 g/mol
Exact Mass1329.11
IUPAC Name13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESCc1nc2c3ccc(-c4ccc(-c5cnc6c7ccc(-c8ccccc8Br)cc7c7nc8ccccc8n7c6c5)cc4Br)cc3n3c4ccccc4nc3c2cc1-c1ccc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c(Br)c1
InChIInChI=1S/C77H42Br3N9/c1-41-55(44-23-28-51(61(80)35-44)46-26-31-54-70(37-46)87-66-19-9-6-16-63(66)85-76(87)57-33-47-12-2-5-15-62(47)83-73(54)57)39-58-72(82-41)53-30-25-45(36-69(53)88-67-20-10-7-17-64(67)86-77(58)88)50-27-22-42(34-60(50)79)48-38-71-74(81-40-48)52-29-24-43(49-13-3-4-14-59(49)78)32-56(52)75-84-65-18-8-11-21-68(65)89(71)75/h2-40H,1H3
InChIKeyRVXJASAYCREXFF-UHFFFAOYSA-N
XLogP21.28
TPSA90.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.96
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 155220308) is 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is Cc1nc2c3ccc(-c4ccc(-c5cnc6c7ccc(-c8ccccc8Br)cc7c7nc8ccccc8n7c6c5)cc4Br)cc3n3c4ccccc4nc3c2cc1-c1ccc(-c2ccc3c4nc5ccccc5cc4c4nc5ccccc5n4c3c2)c(Br)c1.
What is the InChIKey of 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is RVXJASAYCREXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H42Br3N9/c1-41-55(44-23-28-51(61(80)35-44)46-26-31-54-70(37-46)87-66-19-9-6-16-63(66)85-76(87)57-33-47-12-2-5-15-62(47)83-73(54)57)39-58-72(82-41)53-30-25-45(36-69(53)88-67-20-10-7-17-64(67)86-77(58)88)50-27-22-42(34-60(50)79)48-38-71-74(81-40-48)52-29-24-43(49-13-3-4-14-59(49)78)32-56(52)75-84-65-18-8-11-21-68(65)89(71)75/h2-40H,1H3.
What are the key properties of 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 1332.96 g/mol, XLogP of 21.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-bromo-4-[11-[2-bromo-4-[4-(2-bromophenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-11-yl]phenyl]-5-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-4-yl]phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 155220308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).