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

C49H35N — CID 129086389

IUPAC12-[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
SMILESCC(C)c1ccc2ccc3c(c2c1)c1ccc2ccccc2c1n3-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C49H35N/c1-31(2)36-21-20-33-25-29-45-48(44(33)30-36)43-28-24-32-12-6-7-15-38(32)49(43)50(45)37-26-22-35(23-27-37)47-41-18-10-8-16-39(41)46(34-13-4-3-5-14-34)40-17-9-11-19-42(40)47/h3-31H,1-2H3
InChIKeyDVFWPKSMAQHCNT-UHFFFAOYSA-N
MW637.83 g/mol
LogP13.85
Rot. Bonds4

About 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

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 (PubChem CID 129086389) has the molecular formula C49H35N and a molecular weight of 637.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID129086389
Molecular FormulaC49H35N
Molecular Weight637.83 g/mol
Exact Mass637.28
IUPAC Name12-[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
SMILESCC(C)c1ccc2ccc3c(c2c1)c1ccc2ccccc2c1n3-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C49H35N/c1-31(2)36-21-20-33-25-29-45-48(44(33)30-36)43-28-24-32-12-6-7-15-38(32)49(43)50(45)37-26-22-35(23-27-37)47-41-18-10-8-16-39(41)46(34-13-4-3-5-14-34)40-17-9-11-19-42(40)47/h3-31H,1-2H3
InChIKeyDVFWPKSMAQHCNT-UHFFFAOYSA-N
XLogP13.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
11-phenyl-9-propan-2-ylbenzo[a]carbazole
CID 134509893
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
9-[4-(10-naphthalen-1-yl-2-propan-2-ylanthracen-9-yl)phenyl]carbazole
CID 143920796
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
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
12-[4-(10-naphthalen-2-yl-3-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 130377445
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
14-phenyl-3-(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 154589079
16-methyl-12-[3-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;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;20-phenyl-12-[3-(10-phenylanthracen-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 161036102
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2ccc3c(c2c1)c1ccc2ccccc2c1n3-c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is DVFWPKSMAQHCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N/c1-31(2)36-21-20-33-25-29-45-48(44(33)30-36)43-28-24-32-12-6-7-15-38(32)49(43)50(45)37-26-22-35(23-27-37)47-41-18-10-8-16-39(41)46(34-13-4-3-5-14-34)40-17-9-11-19-42(40)47/h3-31H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 637.83 g/mol, XLogP of 13.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129086389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).