6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C50H37N — CID 129086390

IUPAC6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESCC(C)(C)c1ccc2c(ccc3c2c2ccc4ccccc4c2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1
InChIInChI=1S/C50H37N/c1-50(2,3)36-25-29-38-35(31-36)24-30-45-48(38)44-28-23-32-13-7-8-16-39(32)49(44)51(45)37-26-21-34(22-27-37)47-42-19-11-9-17-40(42)46(33-14-5-4-6-15-33)41-18-10-12-20-43(41)47/h4-31H,1-3H3
InChIKeyITODKEYIXRVQMA-UHFFFAOYSA-N
MW651.85 g/mol
LogP14.03
Rot. Bonds3

About 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 129086390) has the molecular formula C50H37N and a molecular weight of 651.85 g/mol. Its IUPAC name is 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID129086390
Molecular FormulaC50H37N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC Name6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESCC(C)(C)c1ccc2c(ccc3c2c2ccc4ccccc4c2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1
InChIInChI=1S/C50H37N/c1-50(2,3)36-25-29-38-35(31-36)24-30-45-48(38)44-28-23-32-13-7-8-16-39(32)49(44)51(45)37-26-21-34(22-27-37)47-42-19-11-9-17-40(42)46(33-14-5-4-6-15-33)41-18-10-12-20-43(41)47/h4-31H,1-3H3
InChIKeyITODKEYIXRVQMA-UHFFFAOYSA-N
XLogP14.03
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

12-[4-(10-phenylanthracen-9-yl)phenyl]-5-propan-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 129086389
11-(4-tert-butylphenyl)benzo[a]carbazole;7-(4-tert-butylphenyl)benzo[c]carbazole;bis(9-(4-tert-butylphenyl)carbazole);2-(3-tert-butylphenyl)-9-phenylcarbazole;3-(3-tert-butylphenyl)-9-phenylcarbazole
CID 158107015
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129086366
12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 86675838
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
12-[4-[10-phenyl-3-(4-phenylphenyl)anthracen-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377435
7-[4-(10-phenylanthracen-9-yl)phenyl]-9-(9-phenylcarbazol-2-yl)benzo[c]carbazole;7-[4-(10-phenylanthracen-9-yl)phenyl]-9-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 158285865
9-[4-(2-tert-butyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 58991757
12-[4-(11-phenylbenzo[a]carbazol-8-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999005
3,6-ditert-butyl-9-[4-(2-tert-butyl-10-naphthalen-1-ylanthracen-9-yl)phenyl]carbazole
CID 163845433
9-phenyl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 174363945
9,24-bis(4-phenylphenyl)-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146253453

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 129086390) is 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is CC(C)(C)c1ccc2c(ccc3c2c2ccc4ccccc4c2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1.
What is the InChIKey of 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is ITODKEYIXRVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N/c1-50(2,3)36-25-29-38-35(31-36)24-30-45-48(38)44-28-23-32-13-7-8-16-39(32)49(44)51(45)37-26-21-34(22-27-37)47-42-19-11-9-17-40(42)46(33-14-5-4-6-15-33)41-18-10-12-20-43(41)47/h4-31H,1-3H3.
What are the key properties of 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 651.85 g/mol, XLogP of 14.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 129086390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).