4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C61H42N2 — CID 118360252

IUPAC4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cccc4c2c-3cc2c3ccccc3c(N(c3ccccc3)c3ccccc3)cc42)cc1
InChIInChI=1S/C61H42N2/c1-7-22-43(23-8-1)61(44-24-9-2-10-25-44)57-37-21-36-53-55-42-59(63(47-30-15-5-16-31-47)48-32-17-6-18-33-48)52-35-20-19-34-50(52)54(55)41-56(60(53)57)51-39-38-49(40-58(51)61)62(45-26-11-3-12-27-45)46-28-13-4-14-29-46/h1-42H
InChIKeySLPVEENMPCIRPC-UHFFFAOYSA-N
MW803.02 g/mol
LogP16.45
Rot. Bonds8

About 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 118360252) has the molecular formula C61H42N2 and a molecular weight of 803.02 g/mol. Its IUPAC name is 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

Compound Name4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
PubChem CID118360252
Molecular FormulaC61H42N2
Molecular Weight803.02 g/mol
Exact Mass802.33
IUPAC Name4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cccc4c2c-3cc2c3ccccc3c(N(c3ccccc3)c3ccccc3)cc42)cc1
InChIInChI=1S/C61H42N2/c1-7-22-43(23-8-1)61(44-24-9-2-10-25-44)57-37-21-36-53-55-42-59(63(47-30-15-5-16-31-47)48-32-17-6-18-33-48)52-35-20-19-34-50(52)54(55)41-56(60(53)57)51-39-38-49(40-58(51)61)62(45-26-11-3-12-27-45)46-28-13-4-14-29-46/h1-42H
InChIKeySLPVEENMPCIRPC-UHFFFAOYSA-N
XLogP16.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine with MolForge

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Related Compounds

20,20-dimethyl-4-N,17-N,17-N-triphenyl-4-N-(4-phenylphenyl)hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360264
5-N,5-N,18-N,18-N,8,8,21,21-octakis-phenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182752
N-(9,9-diphenylfluoren-2-yl)-N-phenylphenanthren-9-amine
CID 142589088
4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360263
4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 118360250
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
N,9,9-triphenyl-N-[4-(4-triphenylen-2-ylphenyl)phenyl]fluoren-2-amine
CID 142567679
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142589044
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 122470062
1-N,3-N,5-N-tris(9,9-diphenylfluoren-2-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 132601190
N-(9,9-diphenylfluoren-2-yl)-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 153471165
N-(3-phenylphenyl)-N-(7,9,9-triphenylfluoren-2-yl)phenanthren-9-amine
CID 155304763

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The IUPAC name of 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 118360252) is 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.
What is the SMILES notation for 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The canonical SMILES for 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cccc4c2c-3cc2c3ccccc3c(N(c3ccccc3)c3ccccc3)cc42)cc1.
What is the InChIKey of 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The InChIKey is SLPVEENMPCIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2/c1-7-22-43(23-8-1)61(44-24-9-2-10-25-44)57-37-21-36-53-55-42-59(63(47-30-15-5-16-31-47)48-32-17-6-18-33-48)52-35-20-19-34-50(52)54(55)41-56(60(53)57)51-39-38-49(40-58(51)61)62(45-26-11-3-12-27-45)46-28-13-4-14-29-46/h1-42H.
What are the key properties of 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 803.02 g/mol, XLogP of 16.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 118360252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).