8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine

C62H48N2S — CID 162698406

IUPAC8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
SMILESc1ccc(N(c2ccc3ccccc3c2)c2ccc3cc4c(cc3c2)C2(c3cc5cc(N(c6ccccc6)c6ccc7ccccc7c6)ccc5cc3S4)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C62H48N2S/c1-3-15-52(16-4-1)63(54-23-19-42-11-7-9-13-44(42)32-54)56-25-21-46-38-60-58(36-48(46)34-56)62(50-28-40-27-41(30-50)31-51(62)29-40)59-37-49-35-57(26-22-47(49)39-61(59)65-60)64(53-17-5-2-6-18-53)55-24-20-43-12-8-10-14-45(43)33-55/h1-26,32-41,50-51H,27-31H2
InChIKeyYYSRXYCUIIVCLO-UHFFFAOYSA-N
MW853.15 g/mol
LogP17.45
Rot. Bonds6

About 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine

8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine (PubChem CID 162698406) has the molecular formula C62H48N2S and a molecular weight of 853.15 g/mol. Its IUPAC name is 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine.

Molecular Properties

Compound Name8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
PubChem CID162698406
Molecular FormulaC62H48N2S
Molecular Weight853.15 g/mol
Exact Mass852.35
IUPAC Name8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
SMILESc1ccc(N(c2ccc3ccccc3c2)c2ccc3cc4c(cc3c2)C2(c3cc5cc(N(c6ccccc6)c6ccc7ccccc7c6)ccc5cc3S4)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C62H48N2S/c1-3-15-52(16-4-1)63(54-23-19-42-11-7-9-13-44(42)32-54)56-25-21-46-38-60-58(36-48(46)34-56)62(50-28-40-27-41(30-50)31-51(62)29-40)59-37-49-35-57(26-22-47(49)39-61(59)65-60)64(53-17-5-2-6-18-53)55-24-20-43-12-8-10-14-45(43)33-55/h1-26,32-41,50-51H,27-31H2
InChIKeyYYSRXYCUIIVCLO-UHFFFAOYSA-N
XLogP17.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine with MolForge

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Related Compounds

7-N',7-N',17-N',17-N'-tetraphenylspiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 162698352
2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine
CID 162698437
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567514
N-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567511
N-naphthalen-2-yl-N-phenylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
CID 167056455
N,7'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-thioxanthene]-2'-amine
CID 176595416
9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 89061047
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
5,5,8,8-tetramethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 176594687
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-9',9'-diphenylspiro[adamantane-2,10'-anthracene]-2'-amine
CID 160950245
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832

Frequently Asked Questions

What is the IUPAC name of 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?
The IUPAC name of 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine (CID 162698406) is 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine.
What is the SMILES notation for 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?
The canonical SMILES for 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine is c1ccc(N(c2ccc3ccccc3c2)c2ccc3cc4c(cc3c2)C2(c3cc5cc(N(c6ccccc6)c6ccc7ccccc7c6)ccc5cc3S4)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?
The InChIKey is YYSRXYCUIIVCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N2S/c1-3-15-52(16-4-1)63(54-23-19-42-11-7-9-13-44(42)32-54)56-25-21-46-38-60-58(36-48(46)34-56)62(50-28-40-27-41(30-50)31-51(62)29-40)59-37-49-35-57(26-22-47(49)39-61(59)65-60)64(53-17-5-2-6-18-53)55-24-20-43-12-8-10-14-45(43)33-55/h1-26,32-41,50-51H,27-31H2.
What are the key properties of 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine?
8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine has a molecular weight of 853.15 g/mol, XLogP of 17.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,18-N-dinaphthalen-2-yl-8-N,18-N-diphenylspiro[2-thiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine is sourced from PubChem (CID 162698406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).