21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene

C42H25N — CID 170226043

IUPAC21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene
SMILESc1ccc(-n2c3cccc4c3c3c(cccc32)-c2c3ccccc3c(-c3cccc5ccccc35)c3cccc-4c23)cc1
InChIInChI=1S/C42H25N/c1-2-14-27(15-3-1)43-36-24-10-21-33-32-20-9-22-34-38(29-19-8-13-26-12-4-5-16-28(26)29)30-17-6-7-18-31(30)40(39(32)34)35-23-11-25-37(43)42(35)41(33)36/h1-25H
InChIKeyYEOODNNAIRMPSS-UHFFFAOYSA-N
MW543.67 g/mol
LogP11.56
Rot. Bonds2

About 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene

21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene (PubChem CID 170226043) has the molecular formula C42H25N and a molecular weight of 543.67 g/mol. Its IUPAC name is 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene.

Molecular Properties

Compound Name21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene
PubChem CID170226043
Molecular FormulaC42H25N
Molecular Weight543.67 g/mol
Exact Mass543.20
IUPAC Name21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene
SMILESc1ccc(-n2c3cccc4c3c3c(cccc32)-c2c3ccccc3c(-c3cccc5ccccc35)c3cccc-4c23)cc1
InChIInChI=1S/C42H25N/c1-2-14-27(15-3-1)43-36-24-10-21-33-32-20-9-22-34-38(29-19-8-13-26-12-4-5-16-28(26)29)30-17-6-7-18-31(30)40(39(32)34)35-23-11-25-37(43)42(35)41(33)36/h1-25H
InChIKeyYEOODNNAIRMPSS-UHFFFAOYSA-N
XLogP11.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 511.56
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

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23-[4-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaene
CID 155429764
9-phenyl-4-[8-(9-phenylcarbazol-4-yl)-10-(7-phenylnaphthalen-1-yl)anthracen-1-yl]carbazole
CID 155333886
2-(10-naphthalen-1-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 170236367
5-naphthalen-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369788
5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-11-phenylbenzo[a]carbazole
CID 129092035
9-phenyl-4-[8-(9-phenylcarbazol-4-yl)-10-(3-phenylnaphthalen-2-yl)anthracen-1-yl]carbazole
CID 155333252
4-benzo[c]phenanthren-5-yl-9-phenylcarbazole
CID 121287474
10-(5-phenylbenzo[b]carbazol-2-yl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118565077
9-phenyl-4-[10-[9-(10-phenylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]carbazole
CID 159906088
23-[3-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158340631

Frequently Asked Questions

What is the IUPAC name of 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene?
The IUPAC name of 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene (CID 170226043) is 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene.
What is the SMILES notation for 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene?
The canonical SMILES for 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene is c1ccc(-n2c3cccc4c3c3c(cccc32)-c2c3ccccc3c(-c3cccc5ccccc35)c3cccc-4c23)cc1.
What is the InChIKey of 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene?
The InChIKey is YEOODNNAIRMPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N/c1-2-14-27(15-3-1)43-36-24-10-21-33-32-20-9-22-34-38(29-19-8-13-26-12-4-5-16-28(26)29)30-17-6-7-18-31(30)40(39(32)34)35-23-11-25-37(43)42(35)41(33)36/h1-25H.
What are the key properties of 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene?
21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene has a molecular weight of 543.67 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-naphthalen-1-yl-27-phenyl-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene is sourced from PubChem (CID 170226043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).