N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine

C45H29N3 — CID 71229682

IUPACN-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccc5ccccc5c3c3nc5ccccc5n43)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C45H29N3/c1-2-14-34(15-3-1)47(41-20-10-13-31-11-4-6-16-36(31)41)35-25-21-30(22-26-35)33-24-28-42-39(29-33)38-27-23-32-12-5-7-17-37(32)44(38)45-46-40-18-8-9-19-43(40)48(42)45/h1-29H
InChIKeyLTSOEQBYUUDMAN-UHFFFAOYSA-N
MW611.75 g/mol
LogP12.24
Rot. Bonds4

About N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine

N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 71229682) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
PubChem CID71229682
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC NameN-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccc5ccccc5c3c3nc5ccccc5n43)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C45H29N3/c1-2-14-34(15-3-1)47(41-20-10-13-31-11-4-6-16-36(31)41)35-25-21-30(22-26-35)33-24-28-42-39(29-33)38-27-23-32-12-5-7-17-37(32)44(38)45-46-40-18-8-9-19-43(40)48(42)45/h1-29H
InChIKeyLTSOEQBYUUDMAN-UHFFFAOYSA-N
XLogP12.24
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine with MolForge

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Related Compounds

N-phenyl-N-[4-(3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaen-13-yl)phenyl]naphthalen-1-amine
CID 71229940
N-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 58037906
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
N,N-bis(4-phenylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-amine
CID 71229621
14-(4-phenylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229956
N-[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118402405
11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662840
11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline
CID 138662870
N-phenyl-N-[4-[9-(4-triphenylen-2-ylphenyl)carbazol-3-yl]phenyl]naphthalen-1-amine
CID 89492126
14-(4-benzo[a]carbazol-11-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(4-benzo[c]carbazol-7-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;14-(3-carbazol-9-ylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 159431008
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
1-N,3-N,5-N-tris[6,9-bis(4-phenylphenyl)carbazol-3-yl]-1-N,3-N-dinaphthalen-1-yl-5-N-phenylbenzene-1,3,5-triamine
CID 88673324

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine?
The IUPAC name of N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine (CID 71229682) is N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine.
What is the SMILES notation for N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine?
The canonical SMILES for N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine is c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccc5ccccc5c3c3nc5ccccc5n43)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine?
The InChIKey is LTSOEQBYUUDMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-2-14-34(15-3-1)47(41-20-10-13-31-11-4-6-16-36(31)41)35-25-21-30(22-26-35)33-24-28-42-39(29-33)38-27-23-32-12-5-7-17-37(32)44(38)45-46-40-18-8-9-19-43(40)48(42)45/h1-29H.
What are the key properties of N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine?
N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 611.75 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 71229682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).