N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine

C48H31N — CID 166032864

IUPACN,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cc3ccc(N(c5ccccc5)c5ccccc5)cc3cc2-4)cc1
InChIInChI=1S/C48H31N/c1-5-15-32(16-6-1)47-39-23-13-14-24-40(39)48(33-17-7-2-8-18-33)46-31-44-42-29-35-27-38(26-25-34(35)28-41(42)43(44)30-45(46)47)49(36-19-9-3-10-20-36)37-21-11-4-12-22-37/h1-31H
InChIKeyXUSSKEPOPPCSKN-UHFFFAOYSA-N
MW621.78 g/mol
LogP13.60
Rot. Bonds5

About N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine

N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine (PubChem CID 166032864) has the molecular formula C48H31N and a molecular weight of 621.78 g/mol. Its IUPAC name is N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine.

Molecular Properties

Compound NameN,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine
PubChem CID166032864
Molecular FormulaC48H31N
Molecular Weight621.78 g/mol
Exact Mass621.25
IUPAC NameN,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cc3ccc(N(c5ccccc5)c5ccccc5)cc3cc2-4)cc1
InChIInChI=1S/C48H31N/c1-5-15-32(16-6-1)47-39-23-13-14-24-40(39)48(33-17-7-2-8-18-33)46-31-44-42-29-35-27-38(26-25-34(35)28-41(42)43(44)30-45(46)47)49(36-19-9-3-10-20-36)37-21-11-4-12-22-37/h1-31H
InChIKeyXUSSKEPOPPCSKN-UHFFFAOYSA-N
XLogP13.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine with MolForge

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Related Compounds

2-N,6-N,9-trinaphthalen-2-yl-2-N,6-N,10-triphenylanthracene-2,6-diamine
CID 59766461
9,10-dinaphthalen-2-ylanthracene;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 161402178
13,20-diphenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032727
2-N,6-N-dinaphthalen-2-yl-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 58855163
9,10-dinaphthalen-2-yl-N-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-N-(4-phenylphenyl)anthracen-2-amine
CID 58963420
4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]aniline;9,10-dinaphthalen-2-yl-2,6-bis(10-naphthalen-2-ylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2,6-bis(10-phenylanthracen-9-yl)anthracene
CID 159179813
9-[4-[6-[10-naphthalen-2-yl-2,6-bis(N-phenylanilino)anthracen-9-yl]naphthalen-2-yl]phenyl]-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6-diamine
CID 134490814
16-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166031712
9-naphthalen-2-yl-10-phenyl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194162
9-N,9-N-dinaphthalen-2-yl-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6,9-triamine
CID 90194200
9-(4-methylphenyl)-2-N,6-N-dinaphthalen-2-yl-2-N,6-N,10-triphenylanthracene-2,6-diamine
CID 59766271
N,N-diphenyl-6-[9-[6-(N-phenylanilino)naphthalen-2-yl]benzo[b]triphenylen-14-yl]naphthalen-2-amine
CID 58855289

Frequently Asked Questions

What is the IUPAC name of N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine?
The IUPAC name of N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine (CID 166032864) is N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine.
What is the SMILES notation for N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine?
The canonical SMILES for N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2cc3ccc(N(c5ccccc5)c5ccccc5)cc3cc2-4)cc1.
What is the InChIKey of N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine?
The InChIKey is XUSSKEPOPPCSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N/c1-5-15-32(16-6-1)47-39-23-13-14-24-40(39)48(33-17-7-2-8-18-33)46-31-44-42-29-35-27-38(26-25-34(35)28-41(42)43(44)30-45(46)47)49(36-19-9-3-10-20-36)37-21-11-4-12-22-37/h1-31H.
What are the key properties of N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine?
N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine has a molecular weight of 621.78 g/mol, XLogP of 13.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4,11-tetraphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine is sourced from PubChem (CID 166032864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).