3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline

C50H34N2O — CID 163624400

IUPAC3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline
SMILESC1=Cc2c(oc3c2ccc2ccc4c(c23)c2c3ccccc3ccc2n4-c2cccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)c2)CC1
InChIInChI=1S/C50H34N2O/c1-3-12-33(13-4-1)34-22-27-38(28-23-34)51(37-15-5-2-6-16-37)39-17-11-18-40(32-39)52-44-30-25-35-14-7-8-19-41(35)48(44)49-45(52)31-26-36-24-29-43-42-20-9-10-21-46(42)53-50(43)47(36)49/h1-9,11-20,22-32H,10,21H2
InChIKeyHQWBQXRVLMEFSB-UHFFFAOYSA-N
MW678.84 g/mol
LogP13.93
Rot. Bonds5

About 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline

3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 163624400) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline
PubChem CID163624400
Molecular FormulaC50H34N2O
Molecular Weight678.84 g/mol
Exact Mass678.27
IUPAC Name3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline
SMILESC1=Cc2c(oc3c2ccc2ccc4c(c23)c2c3ccccc3ccc2n4-c2cccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)c2)CC1
InChIInChI=1S/C50H34N2O/c1-3-12-33(13-4-1)34-22-27-38(28-23-34)51(37-15-5-2-6-16-37)39-17-11-18-40(32-39)52-44-30-25-35-14-7-8-19-41(35)48(44)49-45(52)31-26-36-24-29-43-42-20-9-10-21-46(42)53-50(43)47(36)49/h1-9,11-20,22-32H,10,21H2
InChIKeyHQWBQXRVLMEFSB-UHFFFAOYSA-N
XLogP13.93
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

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N-(6,7-dihydrodibenzofuran-3-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
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N-[3-[9-(6,7-dihydrodibenzofuran-2-yl)carbazol-4-yl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
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N,7-diphenyl-N-[4-(4-phenylphenyl)phenyl]-3,4-dihydrobenzo[g]carbazol-9-amine
CID 145362267
N-(4-naphthalen-1-ylphenyl)-3-(1-phenylbenzo[c]carbazol-7-yl)-N-(4-phenylphenyl)aniline
CID 177100994
N-phenyl-4-(7-phenylbenzo[c]carbazol-10-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 130265731
N-[4-(3,5-diphenylphenyl)phenyl]-3-(7-phenylbenzo[c]carbazol-11-yl)-N-(4-phenylphenyl)aniline
CID 166660549
12-(3-naphthalen-2-ylphenyl)-4-N,19-N-diphenyl-4-N,19-N-bis(4-phenylphenyl)-12-azapentacyclo[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-4,19-diamine
CID 154593358
N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 126683185
N-[3-(1-naphthalen-2-ylbenzo[c]carbazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177101252
N-(3-carbazol-9-ylphenyl)-N-(3-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-6-amine
CID 177100472
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CID 166660559

Frequently Asked Questions

What is the IUPAC name of 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline (CID 163624400) is 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline is C1=Cc2c(oc3c2ccc2ccc4c(c23)c2c3ccccc3ccc2n4-c2cccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)c2)CC1.
What is the InChIKey of 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is HQWBQXRVLMEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-3-12-33(13-4-1)34-22-27-38(28-23-34)51(37-15-5-2-6-16-37)39-17-11-18-40(32-39)52-44-30-25-35-14-7-8-19-41(35)48(44)49-45(52)31-26-36-24-29-43-42-20-9-10-21-46(42)53-50(43)47(36)49/h1-9,11-20,22-32H,10,21H2.
What are the key properties of 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 678.84 g/mol, XLogP of 13.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(27-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.04,9.020,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(28),21(26),22-dodecaen-13-yl)-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 163624400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).