15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene

C100H63BrN2 — CID 164984264

About 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene

15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene (PubChem CID 164984264) has the molecular formula C100H63BrN2 and a molecular weight of 1372.52 g/mol. Its IUPAC name is 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene
• PubChem CID: 164984264
• Molecular Formula: C100H63BrN2
• Molecular Weight: 1372.52 g/mol
• Exact Mass: 1370.42
• IUPAC Name: 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene
• SMILES: Brc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6cc7ccccc7cc6ccc54)cc3)c3ccccc23)cc1.c1ccc2cc3c(ccc4[nH]c5ccc6ccccc6c5c43)cc2c1
• InChI: InChI=1S/C50H31N.C26H17Br.C24H15N/c1-2-13-33(14-3-1)47-40-18-8-10-20-42(40)48(43-21-11-9-19-41(43)47)34-22-26-38(27-23-34)51-45-28-24-32-12-6-7-17-39(32)49(45)50-44-31-36-16-5-4-15-35(36)30-37(44)25-29-46(50)51;27-20-16-14-19(15-17-20)26-23-12-6-4-10-21(23)25(18-8-2-1-3-9-18)22-11-5-7-13-24(22)26;1-2-7-17-14-20-18(13-16(17)6-1)10-12-22-24(20)23-19-8-4-3-5-15(19)9-11-21(23)25-22/h1-31H;1-17H;1-14,25H
• InChIKey: FXTUCTPBPWMTET-UHFFFAOYSA-N
• XLogP: 28.75
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1372.52
LogP ≤ 5	28.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

The IUPAC name of 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene (CID 164984264) is 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene.

What is the SMILES notation for 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

The canonical SMILES for 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene is Brc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccc6ccccc6c5c5c6cc7ccccc7cc6ccc54)cc3)c3ccccc23)cc1.c1ccc2cc3c(ccc4[nH]c5ccc6ccccc6c5c43)cc2c1.

What is the InChIKey of 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

The InChIKey is FXTUCTPBPWMTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N.C26H17Br.C24H15N/c1-2-13-33(14-3-1)47-40-18-8-10-20-42(40)48(43-21-11-9-19-41(43)47)34-22-26-38(27-23-34)51-45-28-24-32-12-6-7-17-39(32)49(45)50-44-31-36-16-5-4-15-35(36)30-37(44)25-29-46(50)51;27-20-16-14-19(15-17-20)26-23-12-6-4-10-21(23)25(18-8-2-1-3-9-18)22-11-5-7-13-24(22)26;1-2-7-17-14-20-18(13-16(17)6-1)10-12-22-24(20)23-19-8-4-3-5-15(19)9-11-21(23)25-22/h1-31H;1-17H;1-14,25H.

What are the key properties of 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene?

15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene has a molecular weight of 1372.52 g/mol, XLogP of 28.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;9-(4-bromophenyl)-10-phenylanthracene;15-[4-(10-phenylanthracen-9-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene is sourced from PubChem (CID 164984264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).