(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine

C55H39NS — CID 174041049

IUPAC(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine
SMILESCC1=CC2=C(C=C3/C(=C\c4c2ccc2c5c(sc42)C=CC=CC5)Cc2cc(N(c4ccccc4-c4ccccc4)c4cccc5c4Cc4ccccc4-5)ccc23)C1
InChIInChI=1S/C55H39NS/c1-34-27-37-32-49-39(33-51-45(48(37)28-34)25-26-47-46-18-6-3-7-22-54(46)57-55(47)51)29-38-30-40(23-24-42(38)49)56(52-20-11-10-17-43(52)35-13-4-2-5-14-35)53-21-12-19-44-41-16-9-8-15-36(41)31-50(44)53/h2-17,19-26,28,30,32-33H,18,27,29,31H2,1H3/b37-32?,39-33-,48-45-,49-32?,51-33+
InChIKeyDLNVJPOKUFXWFA-QALJUUBPSA-N
MW745.99 g/mol
LogP14.88
Rot. Bonds4

About (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine

(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine (PubChem CID 174041049) has the molecular formula C55H39NS and a molecular weight of 745.99 g/mol. Its IUPAC name is (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine.

Molecular Properties

Compound Name(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine
PubChem CID174041049
Molecular FormulaC55H39NS
Molecular Weight745.99 g/mol
Exact Mass745.28
IUPAC Name(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine
SMILESCC1=CC2=C(C=C3/C(=C\c4c2ccc2c5c(sc42)C=CC=CC5)Cc2cc(N(c4ccccc4-c4ccccc4)c4cccc5c4Cc4ccccc4-5)ccc23)C1
InChIInChI=1S/C55H39NS/c1-34-27-37-32-49-39(33-51-45(48(37)28-34)25-26-47-46-18-6-3-7-22-54(46)57-55(47)51)29-38-30-40(23-24-42(38)49)56(52-20-11-10-17-43(52)35-13-4-2-5-14-35)53-21-12-19-44-41-16-9-8-15-36(41)31-50(44)53/h2-17,19-26,28,30,32-33H,18,27,29,31H2,1H3/b37-32?,39-33-,48-45-,49-32?,51-33+
InChIKeyDLNVJPOKUFXWFA-QALJUUBPSA-N
XLogP14.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine with MolForge

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Related Compounds

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N-(2,3-diphenyl-9H-fluoren-1-yl)-N-(2-phenylphenyl)dibenzothiophen-1-amine
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N-phenyl-N-[2-(4-phenylphenyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
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N-(9H-fluoren-1-yl)-N-(4-phenylphenyl)chrysen-1-amine
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N-(9H-fluoren-2-yl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-9H-fluoren-2-amine;N-[4-[4-[4-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)-9H-fluorene-2,7-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]benzene-1,4-diamine
CID 158984824
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6-N,18-N-bis(9H-fluoren-1-yl)-6-N,18-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 162703229

Frequently Asked Questions

What is the IUPAC name of (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine?
The IUPAC name of (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine (CID 174041049) is (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine.
What is the SMILES notation for (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine?
The canonical SMILES for (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine is CC1=CC2=C(C=C3/C(=C\c4c2ccc2c5c(sc42)C=CC=CC5)Cc2cc(N(c4ccccc4-c4ccccc4)c4cccc5c4Cc4ccccc4-5)ccc23)C1.
What is the InChIKey of (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine?
The InChIKey is DLNVJPOKUFXWFA-QALJUUBPSA-N. The full InChI is InChI=1S/C55H39NS/c1-34-27-37-32-49-39(33-51-45(48(37)28-34)25-26-47-46-18-6-3-7-22-54(46)57-55(47)51)29-38-30-40(23-24-42(38)49)56(52-20-11-10-17-43(52)35-13-4-2-5-14-35)53-21-12-19-44-41-16-9-8-15-36(41)31-50(44)53/h2-17,19-26,28,30,32-33H,18,27,29,31H2,1H3/b37-32?,39-33-,48-45-,49-32?,51-33+.
What are the key properties of (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine?
(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine has a molecular weight of 745.99 g/mol, XLogP of 14.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine is sourced from PubChem (CID 174041049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).